Compound Detail
CHEMBL4574633
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4574633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTJKGSWNTLJGNN-GJFSDDNBSA-N |
| Parent Compound | CHEMBL4597650 |
| Active Moiety | CHEMBL4597650 |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
603.8
MW (Da)
7.84
ALogP
10
HBA
2
HBD
125.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.19 | 9.19 | 0.7 | 1 |
| Hepatitis B virus CHEMBL613497 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 24.0 | hr | Homo sapiens |
| T1/2 | 0.3333 | hr | - |
| T1/2 | 2.0 | hr | - |
| T1/2 | 2.0 | hr | - |
| T1/2 | 2.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.65 | nM | 9.19 | Antiviral activity against HIV1 infected in human PBMC assessed as inhibition of... | 27405794 |
| Hepatitis B virus | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as in... | 27405794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27405794 | 10.1021/acs.jmedchem.6b00428 | No relevant target | 6 |
| 27405794 | 10.1021/acs.jmedchem.6b00428 | ADMET | 4 |
| 27405794 | 10.1021/acs.jmedchem.6b00428 | Human immunodeficiency virus 1 | 1 |
| 27405794 | 10.1021/acs.jmedchem.6b00428 | PBMC | 1 |
| 27405794 | 10.1021/acs.jmedchem.6b00428 | Hepatitis B virus | 1 |
| 27405794 | 10.1021/acs.jmedchem.6b00428 | HepG2 2.2.15 | 1 |
Data from ChEMBL 36 via Core Engine